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ENAMINE-ZINC03621697

 MMsINC code: MMs01526289
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)N1CCc2c1cccc2)=O
InChI:   InChI=1/C21H22N2O5S/c24-20(23-14-11-16-5-1-2-6-19(16)23)15-28-21(25)17-7-9-18(10-8-17)29(26,27)22-12-3-4-13-22/h1-2,5-10H,3-4,11-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.30686  SlogP: 2.21717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441212  Sterimol/B1: 2.84124  Sterimol/B2: 3.34789  Sterimol/B3: 5.05012
  Sterimol/B4: 6.5046  Sterimol/L: 19.9552 
 
 Surface and Volume Properties
  Accessible surface: 677.03  Positive charged surface: 415.948  Negative charged surface: 261.082  Volume: 373.25
  Hydrophobic surface: 541.921  Hydrophilic surface: 135.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.